5-bromo-3-iodo-6-methoxy-1-benzothiophene

C9H6BrIOS — CID 130884034

IUPAC5-bromo-3-iodo-6-methoxy-1-benzothiophene
SMILESCOc1cc2scc(I)c2cc1Br
InChIInChI=1S/C9H6BrIOS/c1-12-8-3-9-5(2-6(8)10)7(11)4-13-9/h2-4H,1H3
InChIKeyMQZNQBKLZYRNQB-UHFFFAOYSA-N
MW369.02 g/mol
LogP4.28
Rot. Bonds1

About 5-bromo-3-iodo-6-methoxy-1-benzothiophene

5-bromo-3-iodo-6-methoxy-1-benzothiophene (PubChem CID 130884034) has the molecular formula C9H6BrIOS and a molecular weight of 369.02 g/mol. Its IUPAC name is 5-bromo-3-iodo-6-methoxy-1-benzothiophene.

Molecular Properties

Compound Name5-bromo-3-iodo-6-methoxy-1-benzothiophene
PubChem CID130884034
Molecular FormulaC9H6BrIOS
Molecular Weight369.02 g/mol
Exact Mass367.84
IUPAC Name5-bromo-3-iodo-6-methoxy-1-benzothiophene
SMILESCOc1cc2scc(I)c2cc1Br
InChIInChI=1S/C9H6BrIOS/c1-12-8-3-9-5(2-6(8)10)7(11)4-13-9/h2-4H,1H3
InChIKeyMQZNQBKLZYRNQB-UHFFFAOYSA-N
XLogP4.28
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.02
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-iodo-6-methoxy-1-benzothiophene?
The IUPAC name of 5-bromo-3-iodo-6-methoxy-1-benzothiophene (CID 130884034) is 5-bromo-3-iodo-6-methoxy-1-benzothiophene.
What is the SMILES notation for 5-bromo-3-iodo-6-methoxy-1-benzothiophene?
The canonical SMILES for 5-bromo-3-iodo-6-methoxy-1-benzothiophene is COc1cc2scc(I)c2cc1Br.
What is the InChIKey of 5-bromo-3-iodo-6-methoxy-1-benzothiophene?
The InChIKey is MQZNQBKLZYRNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrIOS/c1-12-8-3-9-5(2-6(8)10)7(11)4-13-9/h2-4H,1H3.
What are the key properties of 5-bromo-3-iodo-6-methoxy-1-benzothiophene?
5-bromo-3-iodo-6-methoxy-1-benzothiophene has a molecular weight of 369.02 g/mol, XLogP of 4.28, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-iodo-6-methoxy-1-benzothiophene is sourced from PubChem (CID 130884034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).